1-(3-methoxypropyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 847082
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCCOC
• Canonical SMILES: COCCCN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C16H23N3O2/c1-21-12-4-9-19-10-7-16(8-11-19)15(20)17-13-5-2-3-6-14(13)18-16/h2-3,5-6,18H,4,7-12H2,1H3,(H,17,20)
• InChIKey: MEHSSCWRAQDRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypropyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(3-methoxypropyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(3-methoxypropyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5477872
• LogD (pH = 7.4): -0.9542556
• Log P: 0.65300083
• Molar Refractivity: 85.9555 cm^3
• Polarizability: 31.841412 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -2.62
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4